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] | null | data/MD/5165/MD_7964639482890510039065165.json | data/MD/7387/MD_1150024689564102965157387.json | null | {"configuration_type": "binary_alloys", "hash": "11500246895641029651573874059192165448132640136435773928629088148322484062500376688738698176888958412288984324969982811759240838852180177044023731836797642", "id": "MD_1150024689564102965157387"} | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
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Cite this dataset
Byggmästar, J., Nordlund, K., and Djurabekova, F. MoNbTaVW PRB2021. ColabFit, 2023. https://doi.org/10.60732/00dc545a
Cite this dataset
Byggmästar, J., Nordlund, K., and Djurabekova, F. MoNbTaVW PRB2021. ColabFit, 2023. https://doi.org/10.60732/00dc545aThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_0shp3qrqk9k9_0
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Dataset Name
MoNbTaVW PRB2021
Description
This dataset was originally designed to fit a GAP model for the Mo-Nb-Ta-V-W quinary system that was used to study segregation and defects in the body-centered-cubic refractory high-entropy alloy MoNbTaVW.
Dataset authors
Jesper Byggmästar, Kai Nordlund, Flyura Djurabekova
Publication
https://doi.org/10.1103/PhysRevB.104.104101
Original data link
https://doi.org/10.23729/1b845398-5291-4447-b417-1345acdd2eae
License
CC-BY-4.0
Number of unique molecular configurations
2329
Number of atoms
127913
Elements included
Mo, Nb, Ta, V, W
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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